相关论文: Scalable Fragment-Based 3D Molecular Design with R…

Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…

Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…

Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence(AI)-based drug discovery. Combining deep generative models with reinforcement learning has emerged as an effective…

We approach the search for optimal element ordering in bimetallic alloy nanoparticles (NPs) as a reinforcement learning (RL) problem and have built an RL agent that learns to perform such global optimization using the geometric graph…

We introduce a reinforcement learning (RL) based adaptive optimization algorithm for aerodynamic shape optimization focused on dimensionality reduction. The form in which RL is applied here is that of a surrogate-based, actor-critic policy…

The integration of deep learning to reinforcement learning (RL) has enabled RL to perform efficiently in high-dimensional environments. Deep RL methods have been applied to solve many complex real-world problems in recent years. However,…

Real-time multi-view 3D reconstruction is a mission-critical application for key edge-native use cases, such as fire rescue, where timely and accurate 3D scene modeling enables situational awareness and informed decision-making. However,…

The ultimate goal of drug design is to find novel compounds with desirable pharmacological properties. Designing molecules retaining particular scaffolds as the core structures of the molecules is one of the efficient ways to obtain…

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify…

Conventional reinforcement learning (RL) algorithms exhibit broad generality in their theoretical formulation and high performance on several challenging domains when combined with powerful function approximation. However, developing RL…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

We present ReCAD, a reinforcement learning (RL) framework that bootstraps pretrained large models (PLMs) to generate precise parametric computer-aided design (CAD) models from multimodal inputs by leveraging their inherent generative…

Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate molecules in atom resolution and ignore intrinsic local…

Three-dimensional (3D) objects have wide applications. Despite the growing interest in 3D modeling in academia and industries, designing and/or creating 3D objects from scratch remains time-consuming and challenging. With the development of…

Reinforcement learning (RL) is a popular technique that allows an agent to learn by trial and error while interacting with a dynamic environment. The traditional Reinforcement Learning (RL) approach has been successful in learning and…

We present a case for the use of Reinforcement Learning (RL) for the design of physics instrument as an alternative to gradient-based instrument-optimization methods. It's applicability is demonstrated using two empirical studies. One is…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…